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23286-70-6 molecular structure
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5-amino-3-methyl-1H-pyrazol-4-yl propanoate

ChemBase ID: 296127
Molecular Formular: C7H11N3O2
Molecular Mass: 169.18114
Monoisotopic Mass: 169.08512661
SMILES and InChIs

SMILES:
CCC(=O)Oc1c(n[nH]c1N)C
Canonical SMILES:
CCC(=O)Oc1c(N)[nH]nc1C
InChI:
InChI=1S/C7H11N3O2/c1-3-5(11)12-6-4(2)9-10-7(6)8/h3H2,1-2H3,(H3,8,9,10)
InChIKey:
YLLVNRWLGNAEQV-UHFFFAOYSA-N

Cite this record

CBID:296127 http://www.chembase.cn/molecule-296127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-3-methyl-1H-pyrazol-4-yl propanoate
IUPAC Traditional name
3-amino-5-methyl-2H-pyrazol-4-yl propanoate
Synonyms
5-Amino-3-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate
5-氨基-3-甲基-1H-吡唑-4-甲酸乙酯
CAS Number
23286-70-6
MDL Number
MFCD01210846
PubChem SID
180681658
PubChem CID
42552909

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42552909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.91178  H Acceptors
H Donor LogD (pH = 5.5) -0.025806608 
LogD (pH = 7.4) -0.023073241  Log P -0.023038147 
Molar Refractivity 44.0499 cm3 Polarizability 16.373041 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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